(1S,3R,6R,8S,10R,12S,13R)-12-ethenyl-13-[(2R,3S,6R,7S)-2-ethenyl-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-3-yl]oxy-3-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane

C42H50O8 — CID 101170629

IUPAC(1S,3R,6R,8S,10R,12S,13R)-12-ethenyl-13-[(2R,3S,6R,7S)-2-ethenyl-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-3-yl]oxy-3-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane
SMILESC=C[C@@H]1O[C@@H]2C[C@@H]3O[C@H](c4ccccc4)OC[C@@]3(C)O[C@H]2C[C@H]1O[C@H]1CC[C@@H](OCc2ccccc2)[C@H](COCc2ccccc2)O[C@@H]1C=C
InChIInChI=1S/C42H50O8/c1-4-32-35(22-21-34(44-26-30-17-11-7-12-18-30)39(47-32)27-43-25-29-15-9-6-10-16-29)48-36-23-38-37(46-33(36)5-2)24-40-42(3,50-38)28-45-41(49-40)31-19-13-8-14-20-31/h4-20,32-41H,1-2,21-28H2,3H3/t32-,33+,34-,35+,36-,37-,38+,39+,40+,41-,42-/m1/s1
InChIKeySBIFMHHZGCRRHQ-CHIREWTRSA-N
MW682.85 g/mol
LogP7.28
Rot. Bonds12

About (1S,3R,6R,8S,10R,12S,13R)-12-ethenyl-13-[(2R,3S,6R,7S)-2-ethenyl-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-3-yl]oxy-3-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane

(1S,3R,6R,8S,10R,12S,13R)-12-ethenyl-13-[(2R,3S,6R,7S)-2-ethenyl-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-3-yl]oxy-3-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane (PubChem CID 101170629) has the molecular formula C42H50O8 and a molecular weight of 682.85 g/mol. Its IUPAC name is (1S,3R,6R,8S,10R,12S,13R)-12-ethenyl-13-[(2R,3S,6R,7S)-2-ethenyl-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-3-yl]oxy-3-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane.

Molecular Properties

Compound Name(1S,3R,6R,8S,10R,12S,13R)-12-ethenyl-13-[(2R,3S,6R,7S)-2-ethenyl-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-3-yl]oxy-3-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane
PubChem CID101170629
Molecular FormulaC42H50O8
Molecular Weight682.85 g/mol
Exact Mass682.35
IUPAC Name(1S,3R,6R,8S,10R,12S,13R)-12-ethenyl-13-[(2R,3S,6R,7S)-2-ethenyl-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-3-yl]oxy-3-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane
SMILESC=C[C@@H]1O[C@@H]2C[C@@H]3O[C@H](c4ccccc4)OC[C@@]3(C)O[C@H]2C[C@H]1O[C@H]1CC[C@@H](OCc2ccccc2)[C@H](COCc2ccccc2)O[C@@H]1C=C
InChIInChI=1S/C42H50O8/c1-4-32-35(22-21-34(44-26-30-17-11-7-12-18-30)39(47-32)27-43-25-29-15-9-6-10-16-29)48-36-23-38-37(46-33(36)5-2)24-40-42(3,50-38)28-45-41(49-40)31-19-13-8-14-20-31/h4-20,32-41H,1-2,21-28H2,3H3/t32-,33+,34-,35+,36-,37-,38+,39+,40+,41-,42-/m1/s1
InChIKeySBIFMHHZGCRRHQ-CHIREWTRSA-N
XLogP7.28
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.85
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3R,6R,8S,10R,12S,13R)-12-ethenyl-13-[(2R,3S,6R,7S)-2-ethenyl-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-3-yl]oxy-3-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane with MolForge

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Related Compounds

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CID 11669788
(1S,3R,6R,8S,10R,12S,14R,15S,17R)-17-methoxy-3-methyl-6-phenyl-15-prop-2-enyl-2,5,7,11,16-pentaoxatetracyclo[8.8.0.03,8.012,17]octadecan-14-ol
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(2R,3S,5R)-5-ethenyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane
CID 11771686
1-[(1S,3R,6R,8S,10R,12S)-3-methyl-13-methylidene-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]ethanone
CID 16720781
(1S,3R,6R,8S,10R,12R,14S)-1-methyl-6-phenyl-14-phenylmethoxy-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane
CID 11328036
(2S,3S,4R,5R,6R)-2-ethenyl-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
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(2R,3S,4aR,6S,7R,9R,9aS)-9a-methyl-3,9-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyl-7-[(2R,3S)-2-prop-2-enyloxan-3-yl]oxy-2,3,4,4a,6,7,8,9-octahydropyrano[3,2-b]oxepine
CID 10996032
(4aR,6S,7R,8S,8aS)-6-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 102240967
(3aR,4S,6R,6aS)-4-ethenyl-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 134852419
(2R,3R,4R,6R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane
CID 132544102
(3R,4S,5R,6R)-5-[[(2S,4aR,6S,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-ol
CID 10748351
(2R,3R,4S,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 11048522

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6R,8S,10R,12S,13R)-12-ethenyl-13-[(2R,3S,6R,7S)-2-ethenyl-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-3-yl]oxy-3-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane?
The IUPAC name of (1S,3R,6R,8S,10R,12S,13R)-12-ethenyl-13-[(2R,3S,6R,7S)-2-ethenyl-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-3-yl]oxy-3-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane (CID 101170629) is (1S,3R,6R,8S,10R,12S,13R)-12-ethenyl-13-[(2R,3S,6R,7S)-2-ethenyl-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-3-yl]oxy-3-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane.
What is the SMILES notation for (1S,3R,6R,8S,10R,12S,13R)-12-ethenyl-13-[(2R,3S,6R,7S)-2-ethenyl-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-3-yl]oxy-3-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane?
The canonical SMILES for (1S,3R,6R,8S,10R,12S,13R)-12-ethenyl-13-[(2R,3S,6R,7S)-2-ethenyl-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-3-yl]oxy-3-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane is C=C[C@@H]1O[C@@H]2C[C@@H]3O[C@H](c4ccccc4)OC[C@@]3(C)O[C@H]2C[C@H]1O[C@H]1CC[C@@H](OCc2ccccc2)[C@H](COCc2ccccc2)O[C@@H]1C=C.
What is the InChIKey of (1S,3R,6R,8S,10R,12S,13R)-12-ethenyl-13-[(2R,3S,6R,7S)-2-ethenyl-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-3-yl]oxy-3-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane?
The InChIKey is SBIFMHHZGCRRHQ-CHIREWTRSA-N. The full InChI is InChI=1S/C42H50O8/c1-4-32-35(22-21-34(44-26-30-17-11-7-12-18-30)39(47-32)27-43-25-29-15-9-6-10-16-29)48-36-23-38-37(46-33(36)5-2)24-40-42(3,50-38)28-45-41(49-40)31-19-13-8-14-20-31/h4-20,32-41H,1-2,21-28H2,3H3/t32-,33+,34-,35+,36-,37-,38+,39+,40+,41-,42-/m1/s1.
What are the key properties of (1S,3R,6R,8S,10R,12S,13R)-12-ethenyl-13-[(2R,3S,6R,7S)-2-ethenyl-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-3-yl]oxy-3-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane?
(1S,3R,6R,8S,10R,12S,13R)-12-ethenyl-13-[(2R,3S,6R,7S)-2-ethenyl-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-3-yl]oxy-3-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane has a molecular weight of 682.85 g/mol, XLogP of 7.28, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6R,8S,10R,12S,13R)-12-ethenyl-13-[(2R,3S,6R,7S)-2-ethenyl-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-3-yl]oxy-3-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane is sourced from PubChem (CID 101170629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).